PubChemLite - 4-chloro-2-fluoro-n-(2-fluoro-3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-n-methylbenzamide (C26H18ClF9N2O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1NC(=O)C2=C(C(=CC=C2)N(C)C(=O)C3=C(C=C(C=C3)Cl)F)F)C)C(C(F)(F)F)(C(F)(F)F)F

InChI

InChI=1S/C26H18ClF9N2O2/c1-12-9-14(24(30,25(31,32)33)26(34,35)36)10-13(2)21(12)37-22(39)17-5-4-6-19(20(17)29)38(3)23(40)16-8-7-15(27)11-18(16)28/h4-11H,1-3H3,(H,37,39)

InChIKey

POIXCGICONBWJT-UHFFFAOYSA-N

Compound name

3-[(4-chloro-2-fluorobenzoyl)-methylamino]-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	597.09858	231.6
[M+Na]+	619.08052	241.6
[M-H]-	595.08402	232.1
[M+NH4]+	614.12512	235.9
[M+K]+	635.05446	234.0
[M+H-H2O]+	579.08856	215.6
[M+HCOO]-	641.08950	235.6
[M+CH3COO]-	655.10515	264.2
[M+Na-2H]-	617.06597	226.5
[M]+	596.09075	225.5
[M]-	596.09185	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.09858

231.6

[M+Na]+

619.08052

241.6

[M-H]-

595.08402

232.1

[M+NH4]+

614.12512

235.9

[M+K]+

635.05446

234.0

[M+H-H2O]+

579.08856

215.6

[M+HCOO]-

641.08950

235.6

[M+CH3COO]-

655.10515

264.2

[M+Na-2H]-

617.06597

226.5

[M]+

596.09075

225.5

[M]-

596.09185

225.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-chloro-2-fluoro-n-(2-fluoro-3-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl}phenyl)-n-methylbenzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe